! Pwscf input file created with ciftopw.py ! Compound: Fe(BW)2 &control calculation = 'bands' prefix = 'FexBWx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5515780432083233 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7580394314091294 celldm(5) = -0.4811079703950683 celldm(6) = 0.2391474018041986 nat = 5 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 467 0.00000000 0.00000000 0.00000000 1.0 -0.00498027 0.00498027 0.00498027 1.0 -0.00996053 0.00996053 0.00996053 1.0 -0.01494080 0.01494080 0.01494080 1.0 -0.01992106 0.01992106 0.01992106 1.0 -0.02490133 0.02490133 0.02490133 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